5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one

C13H17BF3NO3 — CID 71015469

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCC1(C)OB(c2ccc(=O)n(CC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-5-6-10(19)18(7-9)8-13(15,16)17/h5-7H,8H2,1-4H3
InChIKeyRAQJFVQQXSBOJI-UHFFFAOYSA-N
MW303.09 g/mol
LogP1.71
Rot. Bonds2

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 71015469) has the molecular formula C13H17BF3NO3 and a molecular weight of 303.09 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one
PubChem CID71015469
Molecular FormulaC13H17BF3NO3
Molecular Weight303.09 g/mol
Exact Mass303.13
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCC1(C)OB(c2ccc(=O)n(CC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-5-6-10(19)18(7-9)8-13(15,16)17/h5-7H,8H2,1-4H3
InChIKeyRAQJFVQQXSBOJI-UHFFFAOYSA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 71015469) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one is CC1(C)OB(c2ccc(=O)n(CC(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The InChIKey is RAQJFVQQXSBOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-5-6-10(19)18(7-9)8-13(15,16)17/h5-7H,8H2,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 303.09 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 71015469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).